[4,5-bis(phenylmethoxy)-6-phenylsulfanyl-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,3,4,5,6-pentafluorobenzoate

C67H61F5O11S — CID 73409045

IUPAC[4,5-bis(phenylmethoxy)-6-phenylsulfanyl-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,3,4,5,6-pentafluorobenzoate
SMILESO=C(OCC1OC(Sc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C67H61F5O11S/c68-54-53(55(69)57(71)58(72)56(54)70)65(73)80-43-52-60(62(77-39-47-28-14-4-15-29-47)64(79-41-49-32-18-6-19-33-49)67(82-52)84-50-34-20-7-21-35-50)83-66-63(78-40-48-30-16-5-17-31-48)61(76-38-46-26-12-3-13-27-46)59(75-37-45-24-10-2-11-25-45)51(81-66)42-74-36-44-22-8-1-9-23-44/h1-35,51-52,59-64,66-67H,36-43H2
InChIKeyLMERVLDCPJTIPL-UHFFFAOYSA-N
MW1169.27 g/mol
LogP13.31
Rot. Bonds26

About [4,5-bis(phenylmethoxy)-6-phenylsulfanyl-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,3,4,5,6-pentafluorobenzoate

[4,5-bis(phenylmethoxy)-6-phenylsulfanyl-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,3,4,5,6-pentafluorobenzoate (PubChem CID 73409045) has the molecular formula C67H61F5O11S and a molecular weight of 1169.27 g/mol. Its IUPAC name is [4,5-bis(phenylmethoxy)-6-phenylsulfanyl-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,3,4,5,6-pentafluorobenzoate.

Molecular Properties

Compound Name[4,5-bis(phenylmethoxy)-6-phenylsulfanyl-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,3,4,5,6-pentafluorobenzoate
PubChem CID73409045
Molecular FormulaC67H61F5O11S
Molecular Weight1169.27 g/mol
Exact Mass1168.39
IUPAC Name[4,5-bis(phenylmethoxy)-6-phenylsulfanyl-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,3,4,5,6-pentafluorobenzoate
SMILESO=C(OCC1OC(Sc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C67H61F5O11S/c68-54-53(55(69)57(71)58(72)56(54)70)65(73)80-43-52-60(62(77-39-47-28-14-4-15-29-47)64(79-41-49-32-18-6-19-33-49)67(82-52)84-50-34-20-7-21-35-50)83-66-63(78-40-48-30-16-5-17-31-48)61(76-38-46-26-12-3-13-27-46)59(75-37-45-24-10-2-11-25-45)51(81-66)42-74-36-44-22-8-1-9-23-44/h1-35,51-52,59-64,66-67H,36-43H2
InChIKeyLMERVLDCPJTIPL-UHFFFAOYSA-N
XLogP13.31
TPSA109.37 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001169.27
LogP ≤ 513.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4,5-bis(phenylmethoxy)-6-phenylsulfanyl-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,3,4,5,6-pentafluorobenzoate?
The IUPAC name of [4,5-bis(phenylmethoxy)-6-phenylsulfanyl-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,3,4,5,6-pentafluorobenzoate (CID 73409045) is [4,5-bis(phenylmethoxy)-6-phenylsulfanyl-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,3,4,5,6-pentafluorobenzoate.
What is the SMILES notation for [4,5-bis(phenylmethoxy)-6-phenylsulfanyl-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,3,4,5,6-pentafluorobenzoate?
The canonical SMILES for [4,5-bis(phenylmethoxy)-6-phenylsulfanyl-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,3,4,5,6-pentafluorobenzoate is O=C(OCC1OC(Sc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [4,5-bis(phenylmethoxy)-6-phenylsulfanyl-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,3,4,5,6-pentafluorobenzoate?
The InChIKey is LMERVLDCPJTIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H61F5O11S/c68-54-53(55(69)57(71)58(72)56(54)70)65(73)80-43-52-60(62(77-39-47-28-14-4-15-29-47)64(79-41-49-32-18-6-19-33-49)67(82-52)84-50-34-20-7-21-35-50)83-66-63(78-40-48-30-16-5-17-31-48)61(76-38-46-26-12-3-13-27-46)59(75-37-45-24-10-2-11-25-45)51(81-66)42-74-36-44-22-8-1-9-23-44/h1-35,51-52,59-64,66-67H,36-43H2.
What are the key properties of [4,5-bis(phenylmethoxy)-6-phenylsulfanyl-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,3,4,5,6-pentafluorobenzoate?
[4,5-bis(phenylmethoxy)-6-phenylsulfanyl-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,3,4,5,6-pentafluorobenzoate has a molecular weight of 1169.27 g/mol, XLogP of 13.31, 26 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-bis(phenylmethoxy)-6-phenylsulfanyl-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,3,4,5,6-pentafluorobenzoate is sourced from PubChem (CID 73409045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).